ChemSpider 2D Image | 3,3'-(1,4-Piperazinediyldicarbonyl)di(2-piperidinone) | C16H24N4O4

3,3'-(1,4-Piperazinediyldicarbonyl)di(2-piperidinone)

  • Molecular FormulaC16H24N4O4
  • Average mass336.386 Da
  • Monoisotopic mass336.179749 Da
  • ChemSpider ID578631

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Piperidinone, 3,3'-(1,4-piperazinediyldicarbonyl)bis- [ACD/Index Name]
3,3'-(1,4-Piperazindiyldicarbonyl)di(2-piperidinon) [German] [ACD/IUPAC Name]
3,3'-(1,4-Piperazinediyldicarbonyl)di(2-piperidinone) [ACD/IUPAC Name]
3,3'-(1,4-Pipérazinediyldicarbonyl)di(2-pipéridinone) [French] [ACD/IUPAC Name]
3,3'-(piperazine-1,4-diyldicarbonyl)dipiperidin-2-one
3-[4-(2-oxopiperidine-3-carbonyl)piperazine-1-carbonyl]piperidin-2-one
849019-81-4 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000082704 [DBID]
SMR000046145 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 751.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.5±3.0 kJ/mol
    Flash Point: 408.4±32.9 °C
    Index of Refraction: 1.555
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -3.71
    ACD/LogD (pH 5.5): -2.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.21
    ACD/LogD (pH 7.4): -2.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.21
    Polar Surface Area: 99 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 261.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.68E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2315
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.348E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -21.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4280
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2389  (months      )
   Biowin4 (Primary Survey Model) :   4.1841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.1771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5567
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 21.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  2.81E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7323 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.574E+004
      Log Koc:  4.411 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.365E+020  hours   (1.819E+019 days)
    Half-Life from Model Lake : 4.762E+021  hours   (1.984E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.88e-012       3.06         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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